Probing the rhodopsin cavity with reduced retinal models at the CASPT2//CASSCF/AMBER level of theory

被引：140

作者：

Ferré, N

Olivucci, M

机构：

[1] Univ Siena, Dipartimento Chim, I-53100 Siena, Italy

[2] Ctr Studio Sistemi Complessi, I-53100 Siena, Italy

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2003年 / 125卷 / 23期

关键词：

D O I：

10.1021/ja035087d

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We show that the ab initio CASPT2//CASSCF strategy previously used to investigate the ground and excited states of the chromophore of the vision receptor rhodopsin (Rh) in vacuo can be successfully implemented in a QM/MM scheme allowing for CASPT2//CASSCF/AMBER geometry optimization and excited state property evaluation in proteins. Two receptor models (Rh-1 and Rh-2) incorporating different reduced chromophores are investigated. It is shown that Rh-2 features a chromophore equilibrium structure with the correct helicity and a λmax that is only 52 nm blue-shifted from the observed value. This result should open the way to a qualitatively correct ab initio QM/MM modeling of the early excited state transient species involved in the vision process. Copyright © 2003 American Chemical Society.

引用

收藏

页码：6868 / 6869

页数：2

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